N-[3-(2-cyanopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide

C38H41N9O2 — CID 142741475

About N-[3-(2-cyanopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide

N-[3-(2-cyanopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide (PubChem CID 142741475) has the molecular formula C38H41N9O2 and a molecular weight of 655.81 g/mol. Its IUPAC name is N-[3-(2-cyanopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-(2-cyanopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide
• PubChem CID: 142741475
• Molecular Formula: C38H41N9O2
• Molecular Weight: 655.81 g/mol
• Exact Mass: 655.34
• IUPAC Name: N-[3-(2-cyanopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide
• SMILES: COCCn1cc(Nc2cccn3c(C#Cc4cc(C(=O)Nc5cc(N6CCN(C)CC6)cc(C(C)(C)C#N)c5)ccc4C)cnc23)cn1
• InChI: InChI=1S/C38H41N9O2/c1-27-8-9-29(37(48)43-31-20-30(38(2,3)26-39)21-34(22-31)45-15-13-44(4)14-16-45)19-28(27)10-11-33-24-40-36-35(7-6-12-47(33)36)42-32-23-41-46(25-32)17-18-49-5/h6-9,12,19-25,42H,13-18H2,1-5H3,(H,43,48)
• InChIKey: IIWHZJVUYVDWCB-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 115.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.81
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyanopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide?

The IUPAC name of N-[3-(2-cyanopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide (CID 142741475) is N-[3-(2-cyanopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide.

What is the SMILES notation for N-[3-(2-cyanopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide?

The canonical SMILES for N-[3-(2-cyanopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide is COCCn1cc(Nc2cccn3c(C#Cc4cc(C(=O)Nc5cc(N6CCN(C)CC6)cc(C(C)(C)C#N)c5)ccc4C)cnc23)cn1.

What is the InChIKey of N-[3-(2-cyanopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide?

The InChIKey is IIWHZJVUYVDWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N9O2/c1-27-8-9-29(37(48)43-31-20-30(38(2,3)26-39)21-34(22-31)45-15-13-44(4)14-16-45)19-28(27)10-11-33-24-40-36-35(7-6-12-47(33)36)42-32-23-41-46(25-32)17-18-49-5/h6-9,12,19-25,42H,13-18H2,1-5H3,(H,43,48).

What are the key properties of N-[3-(2-cyanopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide?

N-[3-(2-cyanopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide has a molecular weight of 655.81 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-cyanopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide is sourced from PubChem (CID 142741475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).